ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

C18H21NO5S2 — CID 7579443

IUPACethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)CC)cc2)sc(C)c1C
InChIInChI=1S/C18H21NO5S2/c1-5-24-18(21)15-11(3)12(4)25-17(15)19-16(20)13-7-9-14(10-8-13)26(22,23)6-2/h7-10H,5-6H2,1-4H3,(H,19,20)
InChIKeyINGAKACJURNVKN-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.59
Rot. Bonds6

About ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7579443) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7579443
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Nameethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)CC)cc2)sc(C)c1C
InChIInChI=1S/C18H21NO5S2/c1-5-24-18(21)15-11(3)12(4)25-17(15)19-16(20)13-7-9-14(10-8-13)26(22,23)6-2/h7-10H,5-6H2,1-4H3,(H,19,20)
InChIKeyINGAKACJURNVKN-UHFFFAOYSA-N
XLogP3.59
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 2-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 42100761
ethyl 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1309906
ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16833611
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[[4-(1-hydrazinyl-1-oxopropan-2-yl)oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5107555
ethyl 4,5-dimethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 23789946
ethyl 6-ethyl-2-[(4-ethylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989697
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989718
ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902176
ethyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1256694
ethyl 4,5-dimethyl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylate
CID 115777763

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 7579443) is ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)CC)cc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is INGAKACJURNVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-5-24-18(21)15-11(3)12(4)25-17(15)19-16(20)13-7-9-14(10-8-13)26(22,23)6-2/h7-10H,5-6H2,1-4H3,(H,19,20).
What are the key properties of ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7579443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).